N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 819276
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(CN(C(=O)Cn2c(=O)cc(cn2)N2CCCC2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Cn1ncc(cc1=O)N1CCCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C17H23N5O3/c1-12-15(13(2)25-19-12)10-20(3)17(24)11-22-16(23)8-14(9-18-22)21-6-4-5-7-21/h8-9H,4-7,10-11H2,1-3H3
• InChIKey: LPRAZJCBVGZICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.601559
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4535759
• LogD (pH = 7.4): -0.45353383
• Log P: -0.4535333
• 摩尔折射率: 95.5888 cm^3
• 极化性: 34.5926 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.71
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 5